6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine

C25H30Cl2N8O — CID 70282829

About 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine

6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine (PubChem CID 70282829) has the molecular formula C25H30Cl2N8O and a molecular weight of 529.48 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
• PubChem CID: 70282829
• Molecular Formula: C25H30Cl2N8O
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.19
• IUPAC Name: 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
• SMILES: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC4=NCCCO4)nc3n2)CC1
• InChI: InChI=1S/C25H30Cl2N8O/c1-34-10-12-35(13-11-34)9-3-7-28-24-30-16-17-15-18(21-19(26)5-2-6-20(21)27)23(31-22(17)32-24)33-25-29-8-4-14-36-25/h2,5-6,15-16H,3-4,7-14H2,1H3,(H2,28,29,30,31,32,33)
• InChIKey: XFWVHYHJBWTAIV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?

The IUPAC name of 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine (CID 70282829) is 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?

The canonical SMILES for 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC4=NCCCO4)nc3n2)CC1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?

The InChIKey is XFWVHYHJBWTAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N8O/c1-34-10-12-35(13-11-34)9-3-7-28-24-30-16-17-15-18(21-19(26)5-2-6-20(21)27)23(31-22(17)32-24)33-25-29-8-4-14-36-25/h2,5-6,15-16H,3-4,7-14H2,1H3,(H2,28,29,30,31,32,33).

What are the key properties of 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?

6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine has a molecular weight of 529.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-7-N-(5,6-dihydro-4H-1,3-oxazin-2-yl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 70282829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).